#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029166
loop_
_publ_author_name
'Thio, Yude'
'Yang, Xiandong'
'Vittal, Jagadese J.'
_publ_section_title
;
 Influence of inductive effects and steric encumbrance on the catecholase
 activities of copper(ii) complexes of reduced Schiff base ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3545
_journal_page_last               3556
_journal_paper_doi               10.1039/c3dt52829d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C28 H40 Br2 Cu2 N2 O8 S'
_chemical_formula_weight         851.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3703(10)
_cell_length_b                   11.8761(11)
_cell_length_c                   26.984(3)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.48
_cell_volume                     3323.3(6)
_computing_cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_collection       'APEX2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            156446
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  0.8661
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+4.7862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                7106
_reflns_number_total             7644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52829d.txt
_cod_data_source_block           Compound_8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3323.3(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7029166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55342(3) 0.29225(3) 0.473245(13) 0.00956(8) Uani 1 1 d . . .
Cu2 Cu 0.60372(4) 0.48033(3) 0.545304(13) 0.00998(8) Uani 1 1 d . . .
Br1 Br 0.76196(4) 0.72944(4) 0.299614(14) 0.03699(11) Uani 1 1 d . . .
Br2 Br 0.62831(4) 0.01272(3) 0.720160(12) 0.02817(9) Uani 1 1 d . . .
O1 O 0.6173(2) 0.44515(17) 0.47544(8) 0.0138(4) Uani 1 1 d . . .
O2 O 0.4554(2) 0.15537(18) 0.47284(8) 0.0138(4) Uani 1 1 d . . .
O3 O 0.3348(2) 0.04595(19) 0.42459(8) 0.0143(5) Uani 1 1 d . . .
O4 O 0.5582(2) 0.32090(16) 0.54488(8) 0.0104(4) Uani 1 1 d . . .
O5 O 0.6307(2) 0.63926(17) 0.54327(8) 0.0123(4) Uani 1 1 d . . .
O6 O 0.6023(2) 0.79384(18) 0.58807(8) 0.0172(5) Uani 1 1 d . . .
O7 O 0.7568(2) 0.22873(19) 0.46119(9) 0.0184(5) Uani 1 1 d D . .
H7A H 0.785(4) 0.1633(15) 0.4667(15) 0.022 Uiso 1 1 d D . .
H7B H 0.810(3) 0.270(3) 0.4765(13) 0.022 Uiso 1 1 d D . .
N1 N 0.5076(2) 0.3043(2) 0.40165(10) 0.0104(5) Uani 1 1 d . . .
H1 H 0.576(4) 0.286(3) 0.3859(13) 0.013 Uiso 1 1 d . . .
N2 N 0.5923(2) 0.4983(2) 0.61751(9) 0.0093(5) Uani 1 1 d . . .
H2 H 0.673(4) 0.490(3) 0.6247(13) 0.011 Uiso 1 1 d . . .
C1 C 0.6543(3) 0.5047(3) 0.43556(11) 0.0116(6) Uani 1 1 d . . .
C2 C 0.7654(3) 0.5697(3) 0.43643(12) 0.0148(6) Uani 1 1 d . . .
H2A H 0.8177 0.5705 0.4653 0.018 Uiso 1 1 calc R . .
C3 C 0.8013(3) 0.6339(3) 0.39543(13) 0.0193(7) Uani 1 1 d . . .
H3 H 0.8783 0.6772 0.3959 0.023 Uiso 1 1 calc R . .
C4 C 0.7227(4) 0.6334(3) 0.35426(12) 0.0211(7) Uani 1 1 d . . .
C5 C 0.6139(3) 0.5657(3) 0.35171(12) 0.0183(7) Uani 1 1 d . . .
H5 H 0.5630 0.5645 0.3224 0.022 Uiso 1 1 calc R . .
C6 C 0.5798(3) 0.4999(3) 0.39204(11) 0.0126(6) Uani 1 1 d . . .
C7 C 0.4662(3) 0.4212(3) 0.38900(12) 0.0143(6) Uani 1 1 d . . .
H7C H 0.3983 0.4460 0.4123 0.017 Uiso 1 1 calc R . .
H7D H 0.4300 0.4226 0.3551 0.017 Uiso 1 1 calc R . .
C8 C 0.4077(3) 0.2188(3) 0.38979(11) 0.0123(6) Uani 1 1 d . . .
H8 H 0.3235 0.2598 0.3899 0.015 Uiso 1 1 calc R . .
C9 C 0.3989(3) 0.1314(3) 0.43176(11) 0.0109(6) Uani 1 1 d . . .
C10 C 0.4221(3) 0.1685(3) 0.33764(11) 0.0144(6) Uani 1 1 d . . .
H10A H 0.4500 0.2294 0.3150 0.017 Uiso 1 1 calc R . .
H10B H 0.3358 0.1434 0.3265 0.017 Uiso 1 1 calc R . .
C11 C 0.5164(4) 0.0687(4) 0.33144(13) 0.0271(8) Uani 1 1 d . . .
H11 H 0.4785 0.0029 0.3494 0.032 Uiso 1 1 calc R . .
C12 C 0.6482(4) 0.0868(4) 0.35161(14) 0.0322(9) Uani 1 1 d . . .
H12A H 0.6898 0.1487 0.3337 0.048 Uiso 1 1 calc R . .
H12B H 0.6991 0.0179 0.3475 0.048 Uiso 1 1 calc R . .
H12C H 0.6425 0.1056 0.3869 0.048 Uiso 1 1 calc R . .
C13 C 0.5228(4) 0.0371(4) 0.27624(14) 0.0317(9) Uani 1 1 d . . .
H13A H 0.5607 0.0995 0.2575 0.048 Uiso 1 1 calc R . .
H13B H 0.4356 0.0220 0.2639 0.048 Uiso 1 1 calc R . .
H13C H 0.5762 -0.0304 0.2721 0.048 Uiso 1 1 calc R . .
C14 C 0.5674(3) 0.2524(2) 0.58457(11) 0.0092(6) Uani 1 1 d . . .
C15 C 0.5920(3) 0.1377(3) 0.57777(11) 0.0114(6) Uani 1 1 d . . .
H15 H 0.5985 0.1086 0.5451 0.014 Uiso 1 1 calc R . .
C16 C 0.6069(3) 0.0657(3) 0.61760(11) 0.0129(6) Uani 1 1 d . . .
H16 H 0.6226 -0.0123 0.6126 0.015 Uiso 1 1 calc R . .
C17 C 0.5985(3) 0.1097(2) 0.66500(11) 0.0140(6) Uani 1 1 d . . .
C18 C 0.5707(3) 0.2224(3) 0.67305(11) 0.0128(6) Uani 1 1 d . . .
H18 H 0.5641 0.2503 0.7059 0.015 Uiso 1 1 calc R . .
C19 C 0.5523(3) 0.2949(2) 0.63284(11) 0.0098(5) Uani 1 1 d . . .
C20 C 0.5086(3) 0.4141(2) 0.64214(12) 0.0120(6) Uani 1 1 d . . .
H20A H 0.4191 0.4231 0.6299 0.014 Uiso 1 1 calc R . .
H20B H 0.5083 0.4285 0.6783 0.014 Uiso 1 1 calc R . .
C21 C 0.5566(3) 0.6175(2) 0.62747(11) 0.0101(6) Uani 1 1 d . . .
H21 H 0.4602 0.6200 0.6269 0.012 Uiso 1 1 calc R . .
C22 C 0.6017(3) 0.6909(2) 0.58358(11) 0.0107(6) Uani 1 1 d . . .
C23 C 0.5968(3) 0.6618(3) 0.67851(11) 0.0149(6) Uani 1 1 d . . .
H23A H 0.5413 0.6254 0.7037 0.018 Uiso 1 1 calc R . .
H23B H 0.5784 0.7436 0.6795 0.018 Uiso 1 1 calc R . .
C24 C 0.7381(3) 0.6441(3) 0.69380(12) 0.0185(7) Uani 1 1 d . . .
H24 H 0.7576 0.5618 0.6916 0.022 Uiso 1 1 calc R . .
C25 C 0.8324(3) 0.7064(3) 0.66053(14) 0.0257(8) Uani 1 1 d . . .
H25A H 0.8119 0.7869 0.6606 0.039 Uiso 1 1 calc R . .
H25B H 0.8258 0.6771 0.6267 0.039 Uiso 1 1 calc R . .
H25C H 0.9204 0.6952 0.6729 0.039 Uiso 1 1 calc R . .
C26 C 0.7533(4) 0.6803(3) 0.74784(14) 0.0303(9) Uani 1 1 d . . .
H26A H 0.8418 0.6654 0.7588 0.045 Uiso 1 1 calc R . .
H26B H 0.6930 0.6377 0.7686 0.045 Uiso 1 1 calc R . .
H26C H 0.7349 0.7609 0.7508 0.045 Uiso 1 1 calc R . .
S1 S 0.27110(10) 0.55943(8) 0.50025(4) 0.0173(3) Uani 0.800(3) 1 d PDU A 1
S1A S 0.3077(3) 0.6109(3) 0.53506(14) 0.0242(14) Uani 0.200(3) 1 d PDU A 2
O1S O 0.3470(2) 0.4915(2) 0.53782(10) 0.0267(6) Uani 1 1 d D . .
C1S C 0.1417(3) 0.6215(3) 0.53123(14) 0.0271(8) Uani 1 1 d D . .
H1SA H 0.0820 0.5628 0.5424 0.041 Uiso 0.800(3) 1 calc PR A 1
H1SB H 0.0966 0.6729 0.5087 0.041 Uiso 0.800(3) 1 calc PR A 1
H1SC H 0.1737 0.6636 0.5599 0.041 Uiso 0.800(3) 1 calc PR A 1
H1SD H 0.1024 0.5840 0.5599 0.041 Uiso 0.200(3) 1 calc PR A 2
H1SE H 0.1118 0.5854 0.5007 0.041 Uiso 0.200(3) 1 calc PR A 2
H1SF H 0.1167 0.7011 0.5310 0.041 Uiso 0.200(3) 1 calc PR A 2
C2S C 0.3629(3) 0.6785(3) 0.48432(14) 0.0285(9) Uani 1 1 d D . .
H2SA H 0.4403 0.6547 0.4663 0.043 Uiso 0.800(3) 1 calc PR A 1
H2SB H 0.3883 0.7186 0.5145 0.043 Uiso 0.800(3) 1 calc PR A 1
H2SC H 0.3114 0.7285 0.4633 0.043 Uiso 0.800(3) 1 calc PR A 1
H2SD H 0.4574 0.6760 0.4840 0.043 Uiso 0.200(3) 1 calc PR A 2
H2SE H 0.3341 0.7571 0.4850 0.043 Uiso 0.200(3) 1 calc PR A 2
H2SF H 0.3294 0.6416 0.4545 0.043 Uiso 0.200(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O1 167.94(10) . .
O2 Cu1 O4 99.55(9) . .
O1 Cu1 O4 78.37(8) . .
O2 Cu1 N1 85.94(10) . .
O1 Cu1 N1 92.51(10) . .
O4 Cu1 N1 161.29(10) . .
O2 Cu1 O7 102.17(9) . .
O1 Cu1 O7 89.89(9) . .
O4 Cu1 O7 100.12(9) . .
N1 Cu1 O7 96.12(10) . .
O2 Cu1 Cu2 136.51(7) . .
O1 Cu1 Cu2 39.04(6) . .
O4 Cu1 Cu2 39.67(6) . .
N1 Cu1 Cu2 127.90(8) . .
O7 Cu1 Cu2 100.30(6) . .
O5 Cu2 O1 100.06(9) . .
O5 Cu2 O4 174.09(10) . .
O1 Cu2 O4 78.61(8) . .
O5 Cu2 N2 85.98(10) . .
O1 Cu2 N2 173.72(10) . .
O4 Cu2 N2 95.55(9) . .
O5 Cu2 O3 89.57(8) . 2_556
O1 Cu2 O3 102.45(8) . 2_556
O4 Cu2 O3 96.34(8) . 2_556
N2 Cu2 O3 75.74(9) . 2_556
O5 Cu2 Cu1 137.84(7) . .
O1 Cu2 Cu1 38.98(6) . .
O4 Cu2 Cu1 39.96(6) . .
N2 Cu2 Cu1 135.39(7) . .
O3 Cu2 Cu1 106.15(5) 2_556 .
C1 O1 Cu1 124.57(19) . .
C1 O1 Cu2 133.40(19) . .
Cu1 O1 Cu2 101.98(10) . .
C9 O2 Cu1 115.7(2) . .
C14 O4 Cu2 124.29(18) . .
C14 O4 Cu1 132.80(18) . .
Cu2 O4 Cu1 100.37(9) . .
C22 O5 Cu2 114.41(19) . .
Cu1 O7 H7A 127(3) . .
Cu1 O7 H7B 110(3) . .
H7A O7 H7B 103(4) . .
C8 N1 C7 112.7(2) . .
C8 N1 Cu1 109.00(18) . .
C7 N1 Cu1 110.92(19) . .
C8 N1 H1 107(2) . .
C7 N1 H1 111(2) . .
Cu1 N1 H1 105(2) . .
C20 N2 C21 114.5(2) . .
C20 N2 Cu2 114.03(19) . .
C21 N2 Cu2 107.31(18) . .
C20 N2 H2 113(2) . .
C21 N2 H2 108(2) . .
Cu2 N2 H2 99(2) . .
O1 C1 C2 121.1(3) . .
O1 C1 C6 119.4(3) . .
C2 C1 C6 119.5(3) . .
C1 C2 C3 120.8(3) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 118.7(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 121.6(3) . .
C3 C4 Br1 119.6(3) . .
C5 C4 Br1 118.8(3) . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 119.5(3) . .
C5 C6 C7 120.4(3) . .
C1 C6 C7 120.0(3) . .
N1 C7 C6 109.9(2) . .
N1 C7 H7C 109.7 . .
C6 C7 H7C 109.7 . .
N1 C7 H7D 109.7 . .
C6 C7 H7D 109.7 . .
H7C C7 H7D 108.2 . .
N1 C8 C10 113.3(2) . .
N1 C8 C9 110.1(2) . .
C10 C8 C9 114.7(3) . .
N1 C8 H8 106.0 . .
C10 C8 H8 106.0 . .
C9 C8 H8 106.0 . .
O3 C9 O2 124.4(3) . .
O3 C9 C8 118.3(3) . .
O2 C9 C8 117.3(3) . .
C8 C10 C11 117.3(3) . .
C8 C10 H10A 108.0 . .
C11 C10 H10A 108.0 . .
C8 C10 H10B 108.0 . .
C11 C10 H10B 108.0 . .
H10A C10 H10B 107.2 . .
C12 C11 C13 110.5(3) . .
C12 C11 C10 115.5(3) . .
C13 C11 C10 108.6(3) . .
C12 C11 H11 107.3 . .
C13 C11 H11 107.3 . .
C10 C11 H11 107.3 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4 C14 C15 119.8(3) . .
O4 C14 C19 120.8(3) . .
C15 C14 C19 119.5(3) . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 118.5(3) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C16 C17 C18 121.5(3) . .
C16 C17 Br2 118.8(2) . .
C18 C17 Br2 119.6(2) . .
C17 C18 C19 120.1(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 118.8(3) . .
C18 C19 C20 119.4(3) . .
C14 C19 C20 121.7(3) . .
N2 C20 C19 112.5(2) . .
N2 C20 H20A 109.1 . .
C19 C20 H20A 109.1 . .
N2 C20 H20B 109.1 . .
C19 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
N2 C21 C23 114.9(2) . .
N2 C21 C22 108.9(2) . .
C23 C21 C22 114.4(2) . .
N2 C21 H21 105.9 . .
C23 C21 H21 105.9 . .
C22 C21 H21 105.9 . .
O6 C22 O5 123.9(3) . .
O6 C22 C21 119.2(3) . .
O5 C22 C21 116.8(2) . .
C21 C23 C24 117.0(3) . .
C21 C23 H23A 108.1 . .
C24 C23 H23A 108.1 . .
C21 C23 H23B 108.1 . .
C24 C23 H23B 108.1 . .
H23A C23 H23B 107.3 . .
C25 C24 C26 111.1(3) . .
C25 C24 C23 112.9(3) . .
C26 C24 C23 108.4(3) . .
C25 C24 H24 108.1 . .
C26 C24 H24 108.1 . .
C23 C24 H24 108.1 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1S S1 C1S 107.70(17) . .
O1S S1 C2S 108.05(16) . .
C1S S1 C2S 101.19(18) . .
O1S S1A C2S 113.8(3) . .
O1S S1A C1S 110.3(3) . .
C2S S1A C1S 104.8(2) . .
S1A O1S S1 46.55(18) . .
S1A C1S S1 39.83(16) . .
S1A C1S H1SA 124.0 . .
S1 C1S H1SA 109.5 . .
S1A C1S H1SB 123.8 . .
S1 C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
S1A C1S H1SC 69.6 . .
S1 C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
S1A C1S H1SD 109.5 . .
S1 C1S H1SD 120.3 . .
H1SA C1S H1SD 34.0 . .
H1SB C1S H1SD 125.0 . .
H1SC C1S H1SD 75.5 . .
S1A C1S H1SE 109.5 . .
S1 C1S H1SE 69.8 . .
H1SA C1S H1SE 75.5 . .
H1SB C1S H1SE 66.4 . .
H1SC C1S H1SE 174.7 . .
H1SD C1S H1SE 109.5 . .
S1A C1S H1SF 109.5 . .
S1 C1S H1SF 127.4 . .
H1SA C1S H1SF 121.4 . .
H1SB C1S H1SF 43.0 . .
H1SC C1S H1SF 66.6 . .
H1SD C1S H1SF 109.5 . .
H1SE C1S H1SF 109.5 . .
S1A C2S S1 40.11(16) . .
S1A C2S H2SA 123.0 . .
S1 C2S H2SA 109.5 . .
S1A C2S H2SB 69.4 . .
S1 C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
S1A C2S H2SC 124.9 . .
S1 C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
S1A C2S H2SD 109.5 . .
S1 C2S H2SD 121.3 . .
H2SA C2S H2SD 33.7 . .
H2SB C2S H2SD 75.8 . .
H2SC C2S H2SD 123.9 . .
S1A C2S H2SE 109.5 . .
S1 C2S H2SE 126.6 . .
H2SA C2S H2SE 122.2 . .
H2SB C2S H2SE 66.6 . .
H2SC C2S H2SE 43.0 . .
H2SD C2S H2SE 109.5 . .
S1A C2S H2SF 109.5 . .
S1 C2S H2SF 69.5 . .
H2SA C2S H2SF 75.8 . .
H2SB C2S H2SF 174.5 . .
H2SC C2S H2SF 66.5 . .
H2SD C2S H2SF 109.5 . .
H2SE C2S H2SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.917(2) .
Cu1 O1 1.934(2) .
Cu1 O4 1.963(2) .
Cu1 N1 1.995(3) .
Cu1 O7 2.264(2) .
Cu1 Cu2 3.0070(5) .
Cu2 O5 1.909(2) .
Cu2 O1 1.936(2) .
Cu2 O4 1.951(2) .
Cu2 N2 1.964(2) .
Cu2 O3 2.549(2) 2_556
Br1 C4 1.908(3) .
Br2 C17 1.907(3) .
O1 C1 1.344(4) .
O2 C9 1.286(4) .
O3 C9 1.229(4) .
O4 C14 1.348(4) .
O5 C22 1.284(4) .
O6 C22 1.229(4) .
O7 H7A 0.842(10) .
O7 H7B 0.842(10) .
N1 C8 1.485(4) .
N1 C7 1.492(4) .
N1 H1 0.85(4) .
N2 C20 1.482(4) .
N2 C21 1.488(3) .
N2 H2 0.87(4) .
C1 C2 1.387(4) .
C1 C6 1.407(4) .
C2 C3 1.394(5) .
C2 H2A 0.9500 .
C3 C4 1.378(5) .
C3 H3 0.9500 .
C4 C5 1.387(5) .
C5 C6 1.386(4) .
C5 H5 0.9500 .
C6 C7 1.507(4) .
C7 H7C 0.9900 .
C7 H7D 0.9900 .
C8 C10 1.536(4) .
C8 C9 1.539(4) .
C8 H8 1.0000 .
C10 C11 1.546(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.486(6) .
C11 C13 1.538(5) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.398(4) .
C14 C19 1.406(4) .
C15 C16 1.382(4) .
C15 H15 0.9500 .
C16 C17 1.385(4) .
C16 H16 0.9500 .
C17 C18 1.385(4) .
C18 C19 1.399(4) .
C18 H18 0.9500 .
C19 C20 1.507(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C23 1.532(4) .
C21 C22 1.543(4) .
C21 H21 1.0000 .
C23 C24 1.537(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.520(5) .
C24 C26 1.528(5) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
S1 O1S 1.516(3) .
S1 C1S 1.745(3) .
S1 C2S 1.758(3) .
S1A O1S 1.477(4) .
S1A C2S 1.687(4) .
S1A C1S 1.729(4) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S H1SD 0.9800 .
C1S H1SE 0.9800 .
C1S H1SF 0.9800 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C2S H2SD 0.9800 .
C2S H2SE 0.9800 .
C2S H2SF 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O1S 0.842(10) 1.953(14) 2.778(3) 166(4) 2_556
O7 H7B O2 0.842(10) 2.222(14) 3.050(3) 167(4) 2_556
N2 H2 O3 0.87(4) 2.18(4) 2.809(3) 129(3) 2_556
